A first principles scanning tunneling potentiometry study of an opaque graphene grain boundary in the ballistic transport regime

Abstract

We report on a theoretical interpretation of scanning tunneling potentiometry (STP), formulated within the Keldysh non-equilibrium Greenʼs function description of quantum transport. By treating the probe tip as an electron point source/sink, it is shown that this approach provides an intuitive bridge between existing theoretical interpretations of scanning tunneling microscopy and STP. We illustrate this through ballistic transport simulations of the potential drop across an opaque graphene grain boundary, where atomistic features are predicted that might be imaged through high resolution STP measurements. The relationship between the electrochemical potential profile measured and the electrostatic potential drop across such a nanoscale defect is also explored in this model system.